4-[3-[(4S,5S)-3-[4-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid

C30H29N5O4S — CID 100568994

About 4-[3-[(4S,5S)-3-[4-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid

4-[3-[(4S,5S)-3-[4-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid (PubChem CID 100568994) has the molecular formula C30H29N5O4S and a molecular weight of 555.66 g/mol. Its IUPAC name is 4-[3-[(4S,5S)-3-[4-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-[(4S,5S)-3-[4-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid
• PubChem CID: 100568994
• Molecular Formula: C30H29N5O4S
• Molecular Weight: 555.66 g/mol
• Exact Mass: 555.19
• IUPAC Name: 4-[3-[(4S,5S)-3-[4-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid
• SMILES: COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3ccc(C(=O)O)cc3)c2C)cc1
• InChI: InChI=1S/C30H29N5O4S/c1-18-16-24(19(2)34(18)22-11-7-20(8-12-22)29(37)38)28-27(25-6-4-5-15-31-25)33-30(40)35(28)23-13-9-21(10-14-23)32-26(36)17-39-3/h4-16,27-28H,17H2,1-3H3,(H,32,36)(H,33,40)(H,37,38)/t27-,28+/m1/s1
• InChIKey: FSSLAKLBQDJVEU-IZLXSDGUSA-N
• XLogP: 4.95
• TPSA: 108.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.66
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4S,5S)-3-[4-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid?

The IUPAC name of 4-[3-[(4S,5S)-3-[4-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid (CID 100568994) is 4-[3-[(4S,5S)-3-[4-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid.

What is the SMILES notation for 4-[3-[(4S,5S)-3-[4-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid?

The canonical SMILES for 4-[3-[(4S,5S)-3-[4-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid is COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3ccc(C(=O)O)cc3)c2C)cc1.

What is the InChIKey of 4-[3-[(4S,5S)-3-[4-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid?

The InChIKey is FSSLAKLBQDJVEU-IZLXSDGUSA-N. The full InChI is InChI=1S/C30H29N5O4S/c1-18-16-24(19(2)34(18)22-11-7-20(8-12-22)29(37)38)28-27(25-6-4-5-15-31-25)33-30(40)35(28)23-13-9-21(10-14-23)32-26(36)17-39-3/h4-16,27-28H,17H2,1-3H3,(H,32,36)(H,33,40)(H,37,38)/t27-,28+/m1/s1.

What are the key properties of 4-[3-[(4S,5S)-3-[4-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid?

4-[3-[(4S,5S)-3-[4-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid has a molecular weight of 555.66 g/mol, XLogP of 4.95, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(4S,5S)-3-[4-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid is sourced from PubChem (CID 100568994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).